Strain modulation on the spin transport properties of PTB junctions with MoC electrodes

Based on MoC 2 nanoribbons and poly-(terphenylene-butadiynylene) (PTB) molecules, we designed MoC 2 -PTB molecular spintronic devices and investigated their spin-dependent electron transport properties by using spin-polarized density functional theory and the non-equilibrium Green's function method. As a typical MXene material, it is found that the magnetic contribution of MoC 2 nanoribbons mainly comes from the delocalized 3d electron of edge Mo atoms. Owing to the obvious spin-splitting near the Fermi level of the MoC 2 nanoribbon electrode, the spin states can be effectively injected into the central scattering region under an external bias voltage. In addition, we also studied the effects of z -axis strain on the spin transport properties of the PTB molecular device, where the strain was controlled within the range of −9% to 9%. Under a compressed strain, spin current increases obviously, and the spin-filtering efficiency (SFE) decreases slightly. Nevertheless, under a tensile strain, we found that the SFE increases but spin current decreases. Moreover, z -axis strain can induce a negative differential resistance (NDR) effect at a high bias point. This work would expand the potential applications of new two-dimensional (2D) materials in the field of molecular spintronic devices. The z -axial strain can effectively regulate the intensity of spin polarization current and spin filtering efficiency (SFE), and introduce a negative differential resistance (NDR) effect.